MMsINC Database Search


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MMsINC code: MMs02275906

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(cc1C=1CN(CCC=1)C#N)cccc2

InChI:

InChI=1/C14H13N3/c15-10-17-7-3-5-12(9-17)14-8-11-4-1-2-6-13(11)16-14/h1-2,4-6,8,16H,3,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6989 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.67865	SlogP: 2.73808	Reactive groups: 0

Topological Properties
Globularity: 0.057659	Sterimol/B1: 3.1338	Sterimol/B2: 3.19414	Sterimol/B3: 3.60644
Sterimol/B4: 5.34186	Sterimol/L: 13.9362

Surface and Volume Properties
Accessible surface: 460.728	Positive charged surface: 279.705	Negative charged surface: 175.179	Volume: 229.375
Hydrophobic surface: 349.426	Hydrophilic surface: 111.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.